GENERAL INFO

Title: 000294112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.756032589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8784 0.7602 0.4672 1.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4132 -71.4138 -83.1728 0.1588 -5.8198 -0.4987

JOB |

Energies

Energy Value Units
SCF Done: -575.756045424 Eh
Zero-point correction 0.271102 Eh
Thermal correction to Energy 0.283756 Eh
Thermal correction to Enthalpy 0.284700 Eh
Thermal correction to Gibbs Free Energy 0.232025 Eh
Sum of electronic and zero-point Energies -575.484944 Eh
Sum of electronic and thermal Energies -575.472290 Eh
Sum of electronic and thermal Enthalpies -575.471346 Eh
Sum of electronic and thermal Free Energies -575.524020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 0.6447 -0.5590 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2589 -71.4769 -83.3450 -0.4748 -5.7915 -1.0980

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